Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 44W89E4LBZ
EPA CompTox DTXSID40221732

Structure

InChI Key HYBSVQIBUYRISZ-UHFFFAOYSA-N
Smiles ClCCSc1c(Cl)cccc1
InChI
InChI=1S/C8H8Cl2S/c9-5-6-11-8-4-2-1-3-7(8)10/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl2S1
Molecular Weight 205.97
AlogP 3.67
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 71501-27-4
NORMAN SUSDAT
FDA SRS 44W89E4LBZ
PubChem 99238
ChemSpider 89655.0